Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation

Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation

The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green’s function approach. Specially, there are two main findings from our calculation: (1) th...

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Main Authors: Jiang, Jin-Wu, Zhao, Junhua, Zhou, Kun, Rabczuk, Timon
Other Authors: School of Mechanical and Aerospace Engineering
Format: Article
Language:English
Published: 2013
Online Access:https://hdl.handle.net/10356/95477
http://hdl.handle.net/10220/9280
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-954772023-03-04T17:18:07Z Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation Jiang, Jin-Wu Zhao, Junhua Zhou, Kun Rabczuk, Timon School of Mechanical and Aerospace Engineering The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green’s function approach. Specially, there are two main findings from our calculation: (1) the thermal conductivity can reach a high value of 310 Wm−1 K−1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (2) the Young’s modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85%±0.05% (ultimate) strain before undergoing structural phase transition into gaseous ethylene. Published version 2013-02-27T05:11:56Z 2019-12-06T19:15:42Z 2013-02-27T05:11:56Z 2019-12-06T19:15:42Z 2012 2012 Journal Article Jiang, J. W., Zhao, J., Zhou, K., & Rabczuk, T. (2012). Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation. Journal of Applied Physics, 111(12). 0021-8979 https://hdl.handle.net/10356/95477 http://hdl.handle.net/10220/9280 10.1063/1.4729489 en Journal of Applied Physics © 2012 American Institute of Physics. This paper was published in Journal of Applied Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.4729489]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
description The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green’s function approach. Specially, there are two main findings from our calculation: (1) the thermal conductivity can reach a high value of 310 Wm−1 K−1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (2) the Young’s modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85%±0.05% (ultimate) strain before undergoing structural phase transition into gaseous ethylene.
author2 School of Mechanical and Aerospace Engineering
author_facet School of Mechanical and Aerospace Engineering
Jiang, Jin-Wu
Zhao, Junhua
Zhou, Kun
Rabczuk, Timon
format Article
author Jiang, Jin-Wu
Zhao, Junhua
Zhou, Kun
Rabczuk, Timon
spellingShingle Jiang, Jin-Wu
Zhao, Junhua
Zhou, Kun
Rabczuk, Timon
Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
author_sort Jiang, Jin-Wu
title Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
title_short Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
title_full Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
title_fullStr Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
title_full_unstemmed Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
title_sort superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
publishDate 2013
url https://hdl.handle.net/10356/95477
http://hdl.handle.net/10220/9280
_version_ 1759856716133957632

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